3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide

C30H45I2N3 — CID 172946442

About 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide

3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide (PubChem CID 172946442) has the molecular formula C30H45I2N3 and a molecular weight of 701.52 g/mol. Its IUPAC name is 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide.

Molecular Properties

• Compound Name: 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide
• PubChem CID: 172946442
• Molecular Formula: C30H45I2N3
• Molecular Weight: 701.52 g/mol
• Exact Mass: 701.17
• IUPAC Name: 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide
• SMILES: CCN(CC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[I-].[I-]
• InChI: InChI=1S/C30H45N3.2HI/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5;;/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: DNYJDXAOLKAIGP-UHFFFAOYSA-L
• XLogP: 0.38
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.52
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide?

The IUPAC name of 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide (CID 172946442) is 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide.

What is the SMILES notation for 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide?

The canonical SMILES for 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide is CCN(CC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[I-].[I-].

What is the InChIKey of 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide?

The InChIKey is DNYJDXAOLKAIGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H45N3.2HI/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5;;/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3;2*1H/q+2;;/p-2.

What are the key properties of 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide?

3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide has a molecular weight of 701.52 g/mol, XLogP of 0.38, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide is sourced from PubChem (CID 172946442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).